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NRC-AN-019 10mg

CAT: 0628-A13562-10Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0628-A13562-10Size:10 mg
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CAS Number
879507-25-2

Chemical Information

Nrc-AN-019

a Bcr-Abl inhibitor; structure in first source

CAS Number879507-25-2
PubChem CID11562629
IUPAC NameN-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3,5-bis(trifluoromethyl)benzamide
Molecular FormulaC25H17F6N5O
Molecular Weight517.4
XLogP5.6
Topological Polar Surface Area79.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count11
Rotatable Bond Count5
Heavy Atom Count37
Formal Charge0
Complexity743
SMILES
CC1=C(C=C(C=C1)NC(=O)C2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)NC3=NC=CC(=N3)C4=CN=CC=C4
InChI
InChI=1S/C25H17F6N5O/c1-14-4-5-19(12-21(14)36-23-33-8-6-20(35-23)15-3-2-7-32-13-15)34-22(37)16-9-17(24(26,27)28)11-18(10-16)25(29,30)31/h2-13H,1H3,(H,34,37)(H,33,35,36)
InChIKey
LCPGCGAJBOWMIP-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Nrc-AN-019
CAS: 879507-25-2
CID: 11562629
Formula: C25H17F6N5O
MW: 517.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight517.4
XLogP35.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count11
Rotatable Bond Count5
Exact Mass517.13372916
Monoisotopic Mass517.13372916
Topological Polar Surface Area79.8 Ų
Heavy Atom Count37
Formal Charge0
Complexity743
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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